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CHEBI:221794 - Anacyclamide B8

ChEBI IDCHEBI:221794
ChEBI NameAnacyclamide B8
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC46H60N12O11
Net Charge0
Average Mass957.059
Monoisotopic Mass956.45045
SMILESC[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2cnc3ccccc23)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C46H60N12O11/c1-25-44(68)57-18-8-15-35(57)42(66)54-31(20-26-10-3-2-4-11-26)39(63)56-34(24-59)45(69)58-19-9-16-36(58)43(67)55-33(22-37(60)61)41(65)53-32(21-27-23-50-29-13-6-5-12-28(27)29)40(64)52-30(38(62)51-25)14-7-17-49-46(47)48/h2-6,10-13,23,25,30-36,50,59H,7-9,14-22,24H2,1H3,(H,51,62)(H,52,64)(H,53,65)(H,54,66)(H,55,67)(H,56,63)(H,60,61)(H4,47,48,49)/t25-,30-,31-,32-,33-,34-,35-,36-/m0/s1
InChIKeySGWSHCDZVROXAU-PMKQEARUSA-N
Species of MetaboliteComponentSourceComments
Anabaenaspecies 90 (ncbitaxon:46234) - PubMed (20008171)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Anacyclamide B8 (CHEBI:221794) is a peptide (CHEBI:16670)
IUPAC Name 
2-[(3S,6S,9S,15S,18S,21S,24S,27S)-6-benzyl-18-[3-(diaminomethylideneamino)propyl]-3-(hydroxymethyl)-21-(1H-indol-3-ylmethyl)-15-methyl-2,5,8,14,17,20,23,26-octaoxo-1,4,7,13,16,19,22,25-octazatricyclo[25.3.0.09,13]triacontan-24-yl]acetic acid
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